BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 25807

Title: Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings   PubMed: 26523828

Deposition date: 2015-09-12 Original release date: 2015-10-12

Authors: Grishaev, Alexander; Li, Fang; Ying, Jinfa; Bax, Adriaan

Citation: Li, Fang; Grishaev, Alexander; Ying, Jinfa; Bax, Adriaan. "Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings"  J. Am. Chem. Soc. 137, 14798-14811 (2015).

Assembly members:
GB3, polymer, 56 residues, 6214.909 Da.

Natural source:   Common Name: firmicutes   Taxonomy ID: 1320   Superkingdom: Bacteria   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
GB3: MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE

Data sets:
Data typeCount
13C chemical shifts183
15N chemical shifts55
1H chemical shifts272

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 56 residues - 6214.909 Da.

1   METGLNTYRLYSLEUVALILEASNGLYLYS
2   THRLEULYSGLYGLUTHRTHRTHRLYSALA
3   VALASPALAGLUTHRALAGLULYSALAPHE
4   LYSGLNTYRALAASNASPASNGLYVALASP
5   GLYVALTRPTHRTYRASPASPALATHRLYS
6   THRPHETHRVALTHRGLU

Samples:

sample_1_1: wild-type GB3, [U-100% 13C; U-100% 15N], 2.5 mM; H2O 95%; D2O 5%

sample_1_2: wild-type GB3, [U-100% 13C; U-100% 15N], 2.5 mM; D2O 100%

sample_1_3: GB3-K19A/V42E/D47K, [U-100% 13C; U-100% 15N; U-75% 2H], 2.5 mM; D2O 100%

sample_1_4: wild-type GB3, [U-13C; U-15N; U-2H], 2.5 mM; H2O 95%; D2O 5%

sample_2_1: GB3-K4A/K19E/V42E-CHis6, [U-13C; U-15N], 0.9 mM; H2O 95%; D2O 5%

sample_2_2: GB3-K4A/K19E/V42E-CHis6, [U-13C; U-15N], 0.9 mM; D2O 100%

sample_2_3: GB3-K4A/K19E/V42E-CHis6, [U-100% 13C; U-100% 15N; U-75% 2H], 0.9 mM; D2O 100%

sample_2_4: GB3-K4A/K19E/V42E-CHis6, [U-13C; U-15N; U-2H], 0.9 mM; H2O 95%; D2O 5%

sample_3_1: GB3-K19A/V42E/D47K, [U-13C; U-15N], 1.3 mM; H2O 95%; D2O 5%

sample_3_2: GB3-K19A/V42E/D47K, [U-13C; U-15N], 1.3 mM; D2O 100%

sample_3_3: GB3-K19A/V42E/D47K, [U-100% 13C; U-100% 15N; U-75% 2H], 1.3 mM; D2O 100%

sample_3_4: GB3-K19A/V42E/D47K, [U-13C; U-15N; U-2H], 1.3 mM; H2O 95%; D2O 5%

sample_4_1: GB3-K4A/K19E/V42E, [U-100% 13C; U-100% 15N], 2.0 mM; H2O 95%; D2O 5%

sample_4_2: GB3-K4A/K19E/V42E, [U-100% 13C; U-100% 15N], 2.0 mM; D2O 100%

sample_4_3: GB3-K4A/K19E/V42E, [U-100% 13C; U-100% 15N; U-75% 2H], 2.0 mM; D2O 100%

sample_4_4: GB3-K4A/K19E/V42E, [U-13C; U-15N; U-2H], 2.0 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
ARTSYsample_1_1isotropicsample_conditions_1
ARTSYsample_1_1anisotropicsample_conditions_1
ARTSYsample_1_4isotropicsample_conditions_1
ARTSYsample_1_4anisotropicsample_conditions_1
CT-HN(COCA)CBsample_1_1isotropicsample_conditions_1
CT-HN(COCA)CBsample_1_1anisotropicsample_conditions_1
1H-13C HSQCsample_1_2isotropicsample_conditions_1
1H-13C HSQCsample_1_2anisotropicsample_conditions_1
1H-13C CT-HSQCsample_1_2isotropicsample_conditions_1
1H-13C CT-HSQCsample_1_2anisotropicsample_conditions_1
DEPT-filtered 1H-13C CT-HSQCsample_1_3isotropicsample_conditions_1
DEPT-filtered 1H-13C CT-HSQCsample_1_3anisotropicsample_conditions_1
HN(CO)CAsample_1_4isotropicsample_conditions_1
HN(CO)CAsample_1_4anisotropicsample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - data analysis

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Bruker Avance III 600 MHz
  • Bruker Avance III 900 MHz